MASSKINETICS

Theory and Windows-based program to calculate mass spectra.

News

MassKinetics 2.1 is here


Click here to download


New features:

  • Parameters of simulated annealing optimization can be set
  • This version comes with 2 exe files: Masskinetics Scientific and Masskinetics Scientific Collision. The 'Collision' version runs about 100 times faster compared to the standard version. Unfortunately it has some limitations (e.g. radiative energy transfer, SID cannot be modelled), but it is capable to model the most important collisional energy transfer.
  • Console version of MassKinetics Collisions 2.1 - it is without user interface, but runs even faster (requires a processor with AVX2 instruction set - practically it means Intel i3/i5/i7/i9/i11 and AMD Ryzen processors)
  • If you find any error in the program, please contact me or send a bugreport.

Overview

Theory and Windows-based program to calculate mass spectra. For research and for teaching mass spectrometry and reaction kinetics.

For research:

  • Model mass spectrometric processes and to calculate ion abundances
  • Model collisional and radiative energy exchange (excitation/cooling)
  • Provide connection between mass spectrometry & thermodynamics
  • Study non-equilibrium reaction kinetics

For education:

  • For teaching mass spectrometry, to demonstrate internal energy effects, create interest in MS using computer simulations
  • For teaching and illustrating basic reaction kinetics

Main features:

  • Calculations require molecular parameters (experimental or theoretical), definition of experimental conditions and very few adjustable parameters. The results are very accurate (see references).
  • The program is easy to use, runs under Windows






Theory

Ions (compounds) are characterized by their concentrations, internal and kinetic energy distributions, and are connected by competitive, consecutive and reversible reactions. Reaction rates are calculated by RRKM. Changes in the internal and/or kinetic energy (distribution) may occur due to chemical reactions and/or by acceleration, radiative and/or collisional energy transfer. Collisional effects are described by single collisions and collision rate. Several (single) collision models are used: long-lived complex, partially inelastic collisions, and partially inelastic collisions incorporating collisional cooling. Energy transfers are described by distributions. The simultaneity of these processes is taken into account using the master equations


The concept of MassKinetics is described in detail in the review paper: L. Drahos and K. Vékey, J. Mass Spectrom. 36, 237 (2001) .







REFERENCES

index

Theory

  1. L. Drahos and K. Vékey, J. Mass Spectrom. 36, 237 (2001) (This paper describes the theory of MassKinetics)

Applications

  1. L. Drahos, R. M. A. Heeren, C. Collette, E. D. Pauw and K. Vékey, J. Mass Spectrom 34, 1373 (1999) (MassKinetics was used to determine the shape of internal energy distribution of ions formed in an electrospray ion source)
  2. L. Drahos and K. Vékey, J. Mass Spectrom. 34, 79-84 (1999) (A study of the role of effective temperature in the kinetic method using MassKinetics)
  3. L. Drahos and K. Vékey, J. Am. Soc. Mass Spectrom. 10, 323-328 (1999) (An application to determine thermal internal energies and internal energy distributions using an early version of MassKinetics)
  4. P. D. Thomas, R. G. Cooks, K. Vékey, L. Drahos and C. Wesdemiotis, J. Phys. Chem. A 104, 1359-1361 (2000) (Calculation of the kinetic method plot using MassKinetics for several alcohols based on molecular parameters, and comparing the results to experimental data determined by Holmes et al.)
  5. L. Wua, J. W. Denault, R.G. Cooks, L. Drahos and K. Vékey, J. Am. Soc. Mass Spectrom., 13, 1386-1393 (2002) (Modeling CID fragmentation of NaClRb+ cluster ion: Calculation of effective temperature and survival yield as a function of collisional energy transfer and pressure of collision gas)
  6. Z. Takáts, L. Drahos, G. Schlosser and K. Vékey, Anal. Chem, 74(24); 6427-6429 (2002): Feasibility of Formation of Hot Ions in Electrospray (Modeling the effect of collisional cooling using different collision gases)
  7. László Drahos, Judit Sztáray and Károly Vékey, International Journal of Mass Spectrometry, In Press, Theoretical calculation of isotope effects, kinetic energy release and effective temperatures for alkylamines

.


Tutorial

Tutorials

  • MassKinetics Tutorial (modeling CID fragmentation (buthyl radical and buthene loss) of buthylbenzene on a sector type mass spectrometer)
  • How to use MassKinetics as a simple RRKM program

Tips & Tricks

  • How to calculate thermal energy distribution and average thermal energy
  • How to calculate average thermal energy as a function of temperature
  • How to model on-resonance excitation experiment on FT-ICR-MS (Coming soon...)
  • How to calculate a breakdown curve (Coming soon...)
  • How to scan a parameter (Coming soon...)
  • How to shorten the calculation time (Coming soon...)



Examples

MassKinetics Exaples

Calculations presented in literature can be downloaded from this page, allowing further calculations or tests on those system to be performed by the interested reader.

Non-profit application of data (e.g. vibrational frequencies, MassKinetics project files) is allowed provided that this web page and the corresponding scientific article is cited.

  • Modeling the kinetic method in case of salt clusters ( L. Wua, J. W. Denault, R.G. Cooks, L. Drahos and K. Vékey, Alkali Halide Cluster Dissociation Examined by the Kinetic Method: Heterolytic Bond Dissociation Energies, Effective Temperatures and Entropic Effects, J. Am. Soc. Mass Spectrom, 13, 1386-1393 (2002) )
  • Modeling the effect of collisional cooling using different collision gases (Z. Takáts, L. Drahos, G. Schlosser and K. Vékey, Feasibility of Formation of Hot Ions in Electrospray, Anal. Chem, 2002; 74(24); 6427-6429)
  • Theoretical calculation of isotope effects, kinetic energy release and effective temperatures for alkylamines (László Drahos, Judit Sztáray and Károly Vékey, International Journal of Mass Spectrometry, 225 233248 (2003) )

If you wish to include your own example here, please send it to masskinetics@ttk.mta.hu



1304
Registered user
2000+
Downloads

DOWNLOAD

Download MassKinetics

 

MassKinetics ( 2.1.2.696)

Warning!

This program is under development, and many parts of it are subject to change. This program may contain serious bugs, and may cause your computer to hang up. USE OF THIS SOFTWARE IS ENTIRELY AT YOUR OWN RISK

Please, read the license agreement for more information.

To Download the program you have to register first, and you will receive an E-mail describing how to proceed.

 

First Name

Family Name

Affiliation

Country

E-mail

I agree that Research Centre for Natural Sciences may process entered data in accordance with the privacy policy.

I would like to receive information about the later versions of MassKinetics software


CONTACT


You can contact us by

Research Centre for Natural Sciences
MS Proteomics Group
H-1117 Budapest, Magyar tudosok krt. 2, Hungary

masskinetics@ttk.hu

http://proteomics.ttk.hu/